6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde

C17H18N2O3 — CID 88947032

IUPAC6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc3c(C=O)c(O)ccc3c2)CC1
InChIInChI=1S/C17H18N2O3/c1-12(21)18-6-8-19(9-7-18)14-3-4-15-13(10-14)2-5-17(22)16(15)11-20/h2-5,10-11,22H,6-9H2,1H3
InChIKeyOVHXWODYRRUXFW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.03
Rot. Bonds2

About 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde

6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde (PubChem CID 88947032) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde
PubChem CID88947032
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc3c(C=O)c(O)ccc3c2)CC1
InChIInChI=1S/C17H18N2O3/c1-12(21)18-6-8-19(9-7-18)14-3-4-15-13(10-14)2-5-17(22)16(15)11-20/h2-5,10-11,22H,6-9H2,1H3
InChIKeyOVHXWODYRRUXFW-UHFFFAOYSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde (CID 88947032) is 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde is CC(=O)N1CCN(c2ccc3c(C=O)c(O)ccc3c2)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The InChIKey is OVHXWODYRRUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(21)18-6-8-19(9-7-18)14-3-4-15-13(10-14)2-5-17(22)16(15)11-20/h2-5,10-11,22H,6-9H2,1H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde?
6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde has a molecular weight of 298.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-2-hydroxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 88947032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).